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CID 16164168

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 42e5b4be-464f-4c43-85b6-e2377a8e4f65
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name
SMILES (Canonical) C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C(C(C(O6)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C95)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C(C(C(O6)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C95)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(92)109-55-53-34(105-67(100)57(55)111-61(94)16-5-26(73)41(81)27(74)6-16)13-103-63(96)20-11-32(46(86)50(90)38(20)37-19(65(98)107-53)9-30(77)44(84)49(37)89)104-52-21(10-31(78)45(85)51(52)91)66(99)112-58-56(110-60(93)15-3-24(71)40(80)25(72)4-15)54-33(106-68(58)101)12-102-62(95)17-7-28(75)42(82)47(87)35(17)36-18(64(97)108-54)8-29(76)43(83)48(36)88/h1-11,33-34,53-58,67-91,100-101H,12-13H2
InChI Key XFWQENOIAWGGIS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C68H50O44
Molecular Weight 1571.10 g/mol
Exact Mass 1570.1674948 g/mol
Topological Polar Surface Area (TPSA) 744.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.77
H-Bond Acceptor 44
H-Bond Donor 25
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 16164168

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6572 65.72%
Caco-2 - 0.8562 85.62%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5773 57.73%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.7297 72.97%
OATP1B3 inhibitior + 0.9633 96.33%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9124 91.24%
P-glycoprotein inhibitior + 0.7423 74.23%
P-glycoprotein substrate - 0.5812 58.12%
CYP3A4 substrate + 0.6474 64.74%
CYP2C9 substrate - 0.7987 79.87%
CYP2D6 substrate - 0.8538 85.38%
CYP3A4 inhibition - 0.9083 90.83%
CYP2C9 inhibition - 0.8138 81.38%
CYP2C19 inhibition - 0.8178 81.78%
CYP2D6 inhibition - 0.9063 90.63%
CYP1A2 inhibition - 0.8575 85.75%
CYP2C8 inhibition + 0.7175 71.75%
CYP inhibitory promiscuity - 0.8823 88.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6378 63.78%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.8959 89.59%
Skin irritation - 0.8202 82.02%
Skin corrosion - 0.9519 95.19%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7562 75.62%
Micronuclear + 0.7533 75.33%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8570 85.70%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7994 79.94%
Acute Oral Toxicity (c) III 0.4728 47.28%
Estrogen receptor binding + 0.6927 69.27%
Androgen receptor binding + 0.7274 72.74%
Thyroid receptor binding + 0.6210 62.10%
Glucocorticoid receptor binding + 0.6376 63.76%
Aromatase binding + 0.6469 64.69%
PPAR gamma + 0.7414 74.14%
Honey bee toxicity - 0.7816 78.16%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6149 61.49%
Fish aquatic toxicity + 0.8794 87.94%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1951 P21397 Monoamine oxidase A 99.12% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.55% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 93.37% 83.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.04% 97.21%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.29% 95.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.23% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.33% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.88% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.45% 89.00%
CHEMBL3194 P02766 Transthyretin 89.44% 90.71%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 89.00% 94.42%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.62% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.50% 99.23%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.76% 96.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 86.63% 83.57%
CHEMBL4208 P20618 Proteasome component C5 85.38% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.29% 95.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.18% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.67% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.20% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.17% 96.95%
CHEMBL4530 P00488 Coagulation factor XIII 83.00% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.74% 91.19%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 82.13% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.59% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.60% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Camptotheca acuminata
Eucalyptus alba
Oenothera laciniata

Cross-Links

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PubChem 16164168
LOTUS LTS0159533
wikiData Q105327343